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Mg2Sn2Mo

Alexandria ALEX

Alex-ID: agm002932479 · 空间群: I4/mmm (#139)

基础信息

化学式
Mg2Sn2Mo
Alex-ID
agm002932479
元素数
3
位点数
5
空间群
I4/mmm (#139)
晶系
tetragonal
体积
123.85
ų
晶胞参数 a
4.1655
Å
晶胞参数 b
4.1655
Å
晶胞参数 c
7.7214
Å
α 角
74.35
°
β 角
74.35
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2Sn2Mo
Mg
2.00 · 40.0%
Mo
1.00 · 20.0%
Sn
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.8424
eV/atom
形成能
0.7288
eV/atom
校正后总能量
-18.3817
eV
原始总能量
-18.3817
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
3.3981
总磁矩
3.2716
μB

其他信息

原型 ID

AB2C2_5_spg139

分解产物

Mg2Sn Sn Mo

计算时间

2016-12-08 16:02:39

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002932479).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm002932479
data_agm002932479
_cell_length_a     4.16550
_cell_length_b     4.16550
_cell_length_c     7.72141
_cell_angle_alpha  74.35138
_cell_angle_beta   74.35138
_cell_angle_gamma  90.00000
_cell_volume       123.84628
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mg1 Mg 0.40575 0.40575 0.18850 1.00000
  Mg2 Mg 0.59425 0.59425 0.81150 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.75000 0.25000 0.50000 1.00000
  Sn2 Sn 0.25000 0.75000 0.50000 1.00000
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